9-(trioxidanyl)octadeca-2,4-dienoic acid

C18H32O5 — CID 173047990

IUPAC9-(trioxidanyl)octadeca-2,4-dienoic acid
SMILESCCCCCCCCCC(CCCC=CC=CC(=O)O)OOO
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-8-11-14-17(22-23-21)15-12-9-7-10-13-16-18(19)20/h7,10,13,16-17,21H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)
InChIKeyQACBQEPGMQXNNE-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.28
Rot. Bonds16

About 9-(trioxidanyl)octadeca-2,4-dienoic acid

9-(trioxidanyl)octadeca-2,4-dienoic acid (PubChem CID 173047990) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 9-(trioxidanyl)octadeca-2,4-dienoic acid.

Molecular Properties

Compound Name9-(trioxidanyl)octadeca-2,4-dienoic acid
PubChem CID173047990
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name9-(trioxidanyl)octadeca-2,4-dienoic acid
SMILESCCCCCCCCCC(CCCC=CC=CC(=O)O)OOO
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-8-11-14-17(22-23-21)15-12-9-7-10-13-16-18(19)20/h7,10,13,16-17,21H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)
InChIKeyQACBQEPGMQXNNE-UHFFFAOYSA-N
XLogP5.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

15-(trioxidanyl)icosa-2,4,6,8-tetraenoic acid
CID 74016636
(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
15-hydroperoxyicosa-2,4-dienoic acid
CID 123617978
(13S)-13-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 56627844
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-2,4-dienoic acid
CID 54493784
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013

Frequently Asked Questions

What is the IUPAC name of 9-(trioxidanyl)octadeca-2,4-dienoic acid?
The IUPAC name of 9-(trioxidanyl)octadeca-2,4-dienoic acid (CID 173047990) is 9-(trioxidanyl)octadeca-2,4-dienoic acid.
What is the SMILES notation for 9-(trioxidanyl)octadeca-2,4-dienoic acid?
The canonical SMILES for 9-(trioxidanyl)octadeca-2,4-dienoic acid is CCCCCCCCCC(CCCC=CC=CC(=O)O)OOO.
What is the InChIKey of 9-(trioxidanyl)octadeca-2,4-dienoic acid?
The InChIKey is QACBQEPGMQXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-8-11-14-17(22-23-21)15-12-9-7-10-13-16-18(19)20/h7,10,13,16-17,21H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20).
What are the key properties of 9-(trioxidanyl)octadeca-2,4-dienoic acid?
9-(trioxidanyl)octadeca-2,4-dienoic acid has a molecular weight of 328.45 g/mol, XLogP of 5.28, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trioxidanyl)octadeca-2,4-dienoic acid is sourced from PubChem (CID 173047990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).